GENERAL INFO
| Title: | /fe_aq6 sext_bp_d3_tzvp_opt_Th |
| Browse item: | https://tungsten.ch.uj.edu.pl:443/browse/handle/100/39 |
| Program: | TURBOMOLE 6.6 |
| Author: | Mariusz, Radon |
| Formula: | H 12 Fe 1 O 6 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (b-p, D3, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | th |
| Symmetry operators: | c2(z) c3(1,1,1) mirror plane sigma(xy) |
| Charge | 3 |
| Multiplicity | 8 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | O17 | 2.062291 |
| Fe1 | O5 | 2.062291 |
| Fe1 | O14 | 2.062291 |
| Fe1 | O11 | 2.062291 |
| Fe1 | O2 | 2.062291 |
| Fe1 | O8 | 2.062291 |
| O2 | H3 | 0.984512 |
| O2 | H4 | 0.984512 |
| O5 | H6 | 0.984512 |
| O5 | H7 | 0.984512 |
| O8 | H10 | 0.984512 |
| O8 | H9 | 0.984512 |
| O11 | H12 | 0.984512 |
| O11 | H13 | 0.984512 |
| O14 | H16 | 0.984512 |
| O14 | H15 | 0.984512 |
| O17 | H18 | 0.984512 |
| O17 | H19 | 0.984512 |
JOB |
Electrostatic moments
Charge
| 3.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000000 | -0.000000 | -0.000000 |
| y | -0.000000 | -0.000000 | -0.000000 |
| z | -0.000000 | -0.000000 | -0.000000 |
| μ [Debye] | 0.0000 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 352.064034 | -355.667446 | -3.603413 |
| yy | 352.064034 | -355.667446 | -3.603413 |
| zz | 352.064034 | -355.667446 | -3.603413 |
| xy | 0.000000 | -0.000000 | -0.000000 |
| xz | 0.000000 | -0.000000 | -0.000000 |
| yz | 0.000000 | -0.000000 | -0.000000 |
| 1/3 trace | -3.603413 |
| Anisotropy | 0.000000 |
Orbitals specifications
| Serial | 1 | 2 | 3 | 4 | 5 | 6 |
| Label | ag | eg | tg | au | eu | tu |
| Occupied orbitals alpha | 6 | 16 | 9 | 0 | 0 | 21 |
| Occupied orbitals beta | 6 | 12 | 6 | 0 | 0 | 21 |
| Secondary orbitals alpha | 19 | 30 | 19 | 5 | 8 | 24 |
| Secondary orbitals beta | 19 | 34 | 22 | 5 | 8 | 24 |
| Number of basis functions | 25 | 46 | 28 | 5 | 8 | 45 |
Final results
| Total energy b-p | -1721.716050948 | Eh |
| D3 Dispersion correction | -0.028941152 | |
| Multiplicity (from alpha-beta) | 8 | |
| <S^2> | 8.754 | (expected value: 15.750) |
IR spectrum
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